功能多孔有机骨架材料的结构设计与可控合成

项目名称： 功能多孔有机骨架材料的结构设计与可控合成

项目编号： No.21503038

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 景晓飞

作者单位： 东北师范大学

项目金额： 21万元

中文摘要： 多孔有机骨架作为一类新兴的多孔材料，由于具有高比表面积、低骨架密度、高热稳定性和化学稳定性受到科学家们的广泛关注，尤其是其良好的骨架可设计性和修饰性使得该类材料在氢气和甲烷储存、二氧化碳捕获等与能源、环境息息相关的领域展现出优异的吸附分离性能。本项目拟利用计算机模拟搭建一系列具有特定结构特点的多孔有机骨架，并合理地向骨架中修饰各种官能团（如卤素、羟基、氨基等）；利用第一性原理与蒙特卡洛方法相结合的多尺度理论模拟方法模拟各种结构的气体（如氮气、氢气、甲烷、二氧化碳等）吸附曲线，筛选具有较优性能的骨架模型。设计合成具有相同结构特点的有机单体，选择有效的聚合反应进行材料合成。对合成材料的气体吸附与分离性能进行测试，通过对比模拟结果与实验数据，不断优化模型结构、改良反应条件，从而实现具有优异气体吸附分离性能的功能多孔有机骨架的可控合成。

中文关键词： 多孔有机骨架；功能材料；网状化学；分子模拟法；聚合反应

英文摘要： As an important family of porous materials, porous organic frameworks (POFs) derived solely from light elements have attracted considerable attention because of their high surface areas, low skeleton densities and high thermal and chemical stabilities. Moreover, the diversity of synthetic strategies and ease of tailoring global properties in POF skeletons have greatly expanded their applications in gas storage and separation, such as H2 and CH4 storage, CO2 capture, which are closely related to the lack of fossil fuels and worsening climatic situation due to global warming. This project aims to obtain a series of POF materials with outstanding gas storage abilities under guidance of computational simulation. First, POF models with specific structural features will be built up, and various functional groups such as halogen, amino and hydroxy will be introduced into the skeletons reasonably. Multi-scale theoretical method combining first-principles calculations and Monte Carlo simulation will be employed to simulate the gas sorption isotherms (e.g. N2, H2, CH4, CO2) of these POF models, and models with better sorption performances will be screened for the targeted syntheses of POF materials. Design and synthestize organic monomers with similar structural features as basic building blocks in POF models, and choose appropriate polymerization reactions to prepare POF materials. Structural characterizations and gas sorption and separation tests will be carried out. By comparing the simulated and experimental results, the structures of POF models will be optimized and reaction conditions will be improved, so as to realize the controllable synthesis of functional porous organic framework with excellent gas sorption and separation performances, and offer theoretical guidance to the targeted syntheses of functional POF materials.

英文关键词： porous organic framework;functional materials;reticular chemistry;molecular simulation;polymerization reaction